5FZA
Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine (N10072a) (ligand modelled based on PANDDA event map)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-07 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 141.370, 141.370, 153.105 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.706 - 2.099 |
| R-factor | 0.1945 |
| Rwork | 0.193 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5a3p |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | DIMPLE |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.710 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.090 | 0.780 |
| Number of reflections | 53145 | |
| <I/σ(I)> | 23.7 | 3.9 |
| Completeness [%] | 99.9 | 98.5 |
| Redundancy | 19.8 | 19.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.1M HEPES PH 7.5 -- 0.8M POTASSIUM PHOSPHATE DIBASIC -- 0.8M SODIUM PHOSPHATE MONOBASIC |
